CID 3031300

4,4-diethyl-1-phenyl-3,5-pyrazolidinedione

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CCC1(C(=O)NN(C1=O)C2=CC=CC=C2)CC
InChI
InChI=1S/C13H16N2O2/c1-3-13(4-2)11(16)14-15(12(13)17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,16)
InChIKey
MAGFGTMRZHCQFE-UHFFFAOYSA-N
Compound name
4,4-diethyl-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

232.12119 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 151.8
[M+Na]+ 255.11041 160.5
[M-H]- 231.11391 154.8
[M+NH4]+ 250.15501 170.3
[M+K]+ 271.08435 156.5
[M+H-H2O]+ 215.11845 144.7
[M+HCOO]- 277.11939 171.2
[M+CH3COO]- 291.13504 187.8
[M+Na-2H]- 253.09586 154.5
[M]+ 232.12064 150.6
[M]- 232.12174 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe